Basic information
- CAS
52231-20-6- Standard SMILES
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3ccc(C4=NCCCN4)cc3)[C@H]2SC1- InChIKey
QFTZCQVZVRVDTD-DNVCBOLYSA-N- Molecular formula
- C20H22N4O4S
- Average molar mass
- 414.5 g/mol
- Monoisotopic mass
- 414.13617637
Overview
structure
Names & identifiers
- Preferred name
- Cefrotil
- IUPAC
- (6R,7R)-3-methyl-8-oxo-7-[[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- English name
- Cefrotil
- Molecular formula
- C20H22N4O4S
- Molecular weight
- 414.48
Names & synonyms
CefrotilCefrotiloCefrotil [INN]CefrotilumCefrotilo [INN-Spanish]Cefrotilum [INN-Latin]UNII-44P98H0A2744P98H0A27DTXSID30200278HR 580Cefrotilum (INN-Latin)Cefrotilo (INN-Spanish)
Show more names
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-methyl-8-oxo-7-[[2-[4-(1,4,5,6-tetrahydro-2-pyrimidinyl)phenyl]acetyl]amino]-, (6R,7R)-
(6R,7R)-3-Methyl-8-oxo-7-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]acetylamino]-5-thia-1-azabicyclo[4.2.0]octan-2-ene-2-carboxylic acid5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-methyl-8-oxo-7-(((4-(1,4,5,6-tetrahydro-2-pyrimidinyl)phenyl)acetyl)amino)-, (6R,7R)-(6R,7R)-3-Methyl-8-oxo-7-(2-(4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl)acetylamino)-5-thia-1-azabicyclo(4.2.0)octan-2-ene-2-carboxylic acidRefChem:124251DTXCID3012276952231-20-6(6R,7R)-3-methyl-8-oxo-7-[[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid3-methyl-7-(4-(1,4,5,6-tetrahydro-2-pyrimidyl)phenylacetamido)-delta(3)-cephalosporanic acid
Database identifiers
- CAS
52231-20-6- PubChem CID
- 68692
- DTXSID
DTXSID30200278- ChEMBL
CHEMBL2104140- UNII
- 44P98H0A27
- Nikkaji
- J9.776D
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 772
Experimental & physicochemical properties
DrugsPharmaceuticals -> Antibiotics
Physicochemical properties
- Boiling point
- 823.633 · 823.633±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.547 · 1.547±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.125 · 3.125±0.50(predicted)
- FDA UNII
- 44 P98H0A27 · 44P98H0A27
Chemistry & industry
Suppliers1 total
Lanospharma Laboratories Co.,Ltd13440048448 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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